diff options
author | Pawel Pekala <pawel@FreeBSD.org> | 2014-12-16 22:10:23 +0000 |
---|---|---|
committer | Pawel Pekala <pawel@FreeBSD.org> | 2014-12-16 22:10:23 +0000 |
commit | a28c9784b3fabcc5d63fdbd2bfeb2f9505f886a3 (patch) | |
tree | cab1f4d82902f86205ae15cfeedce4850f222007 /science/ghemical | |
parent | dc255badc82ecea59fc0b2cb10baa0aaabfcf01a (diff) | |
download | ports-a28c9784b3fabcc5d63fdbd2bfeb2f9505f886a3.tar.gz ports-a28c9784b3fabcc5d63fdbd2bfeb2f9505f886a3.zip |
Notes
Diffstat (limited to 'science/ghemical')
-rw-r--r-- | science/ghemical/Makefile | 49 | ||||
-rw-r--r-- | science/ghemical/files/patch-src__project.h | 33 | ||||
-rw-r--r-- | science/ghemical/pkg-descr | 10 | ||||
-rw-r--r-- | science/ghemical/pkg-plist | 304 |
4 files changed, 213 insertions, 183 deletions
diff --git a/science/ghemical/Makefile b/science/ghemical/Makefile index 64a8d20f88a6..c19bc0d02551 100644 --- a/science/ghemical/Makefile +++ b/science/ghemical/Makefile @@ -3,40 +3,37 @@ PORTNAME= ghemical PORTVERSION= 3.0.0 -PORTREVISION= 7 +PORTREVISION= 8 CATEGORIES= science -MASTER_SITES= http://bioinformatics.org/ghemical/download/release20111012/ \ - http://bioinformatics.org/ghemical/download/current +MASTER_SITES= http://bioinformatics.org/ghemical/download/%SUBDIR%/ +MASTER_SITE_SUBDIR= release20111012 current MAINTAINER= ports@FreeBSD.org -COMMENT= Ghemical is a computational chemistry software package - -BUILD_DEPENDS= f2c:${PORTSDIR}/lang/f2c \ - obabel:${PORTSDIR}/science/openbabel \ - ld:${PORTSDIR}/devel/binutils -RUN_DEPENDS= f2c:${PORTSDIR}/lang/f2c -LIB_DEPENDS= libmpqc.so:${PORTSDIR}/science/mpqc \ - libgtkglext-x11-1.0.so:${PORTSDIR}/x11-toolkits/gtkglext \ +COMMENT= Computational chemistry software package + +LICENSE= GPLv2 # (or later) + +LIB_DEPENDS= libmopac7.so:${PORTSDIR}/biology/mopac \ libghemical.so:${PORTSDIR}/science/libghemical \ liboglappth.so:${PORTSDIR}/science/liboglappth \ - libmopac7.so:${PORTSDIR}/biology/mopac - -USES= fortran gettext gmake pkgconfig -USE_GNOME= glib20 gtk20 libglade2 -USE_GL= glut + libmpqc.so:${PORTSDIR}/science/mpqc \ + libopenbabel.so:${PORTSDIR}/science/openbabel \ + libgtkglext-x11-1.0.so:${PORTSDIR}/x11-toolkits/gtkglext +RUN_DEPENDS= xdg-open:${PORTSDIR}/devel/xdg-utils + +USES= fortran gettext gmake pathfix pkgconfig +USE_GNOME= gtk20 libglade2 +USE_GL= glu GNU_CONFIGURE= yes -CONFIGURE_ARGS= --enable-gamess --enable-mpqc --enable-openbabel --enable-gtk \ - --enable-threads --enable-mopac7 -PLIST_SUB= GHEMICAL_VERSION="${PORTVERSION}" - -CPPFLAGS= -I${LOCALBASE}/include +CONFIGURE_ARGS= --enable-gtk --enable-threads --enable-openbabel -MAKE_ENV= PKG_CONFIG=${LOCALBASE}/pkg-config +CPPFLAGS+= -I${LOCALBASE}/include +LDFLAGS+= -L${LOCALBASE}/lib -OPTIONS_DEFINE= NLS -OPTIONS_SUB= yes +PLIST_SUB= GHEMICAL_VERSION="${PORTVERSION}" -NLS_USES= gettext -NLS_CONFIGURE_ENABLE= nls +post-patch: + @${REINPLACE_CMD} -e \ + 's|"mozilla "|"xdg-open "|' ${WRKSRC}/src/gtk_app.cpp .include <bsd.port.mk> diff --git a/science/ghemical/files/patch-src__project.h b/science/ghemical/files/patch-src__project.h new file mode 100644 index 000000000000..5c67029610be --- /dev/null +++ b/science/ghemical/files/patch-src__project.h @@ -0,0 +1,33 @@ +--- src/project.h.orig ++++ src/project.h +@@ -122,6 +122,14 @@ + graphical user interface. + */ + ++class project; ++ ++bool ReadGPR_OLD(project &, istream &, bool, bool = false); ///< this is for the very old version. ++bool ReadGPR_v100(project &, istream &, bool, bool = false); ///< this is for the version 1.00. ++bool ReadGPR_v110(project &, istream &, bool, bool = false); ///< this is for the version 1.10. ++/// This is an input function for the v1.11 ghemical file format. ++bool ReadGPR(project &, istream &, bool, bool = false); ++ + class project : + public custom_transformer_client, + public model +@@ -207,11 +215,11 @@ + + // methods for file I/O : ReadGPR and WriteGPR are friend functions so that it would be easier to "borrow" them elsewhere... + // ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^ +- friend bool ReadGPR_OLD(project &, istream &, bool, bool = false); ///< this is for the very old version. +- friend bool ReadGPR_v100(project &, istream &, bool, bool = false); ///< this is for the version 1.00. +- friend bool ReadGPR_v110(project &, istream &, bool, bool = false); ///< this is for the version 1.10. ++ friend bool ReadGPR_OLD(project &, istream &, bool, bool); ///< this is for the very old version. ++ friend bool ReadGPR_v100(project &, istream &, bool, bool); ///< this is for the version 1.00. ++ friend bool ReadGPR_v110(project &, istream &, bool, bool); ///< this is for the version 1.10. + /// This is an input function for the v1.11 ghemical file format. +- friend bool ReadGPR(project &, istream &, bool, bool = false); ++ friend bool ReadGPR(project &, istream &, bool, bool); + + friend void WriteGPR_v100(project &, ostream &); ///< this is for the version 1.00. + /// This is an output function for the v1.11 ghemical file format. diff --git a/science/ghemical/pkg-descr b/science/ghemical/pkg-descr index e8e74c24cef7..2336737de1d6 100644 --- a/science/ghemical/pkg-descr +++ b/science/ghemical/pkg-descr @@ -1,8 +1,8 @@ Ghemical is a computational chemistry software package, -Ghemical relies on external code to provide the quantum-mechanical calculations. -Semi-empirical methods MNDO, MINDO/3, AM1 and PM3 come from the MOPAC7 package, -and are included in the source distribution. The -MPQC package (GNU GPL) is used to provide ab initio methods. +Ghemical relies on external code to provide the quantum-mechanical +calculations. Semi-empirical methods MNDO, MINDO/3, AM1 and PM3 come +from the MOPAC7 package, and are included in the source distribution. +The MPQC package (GNU GPL) is used to provide ab initio methods. -WWW: http://www.uku.fi/~thassine/projects/ghemical/ +WWW: http://bioinformatics.org/ghemical/ diff --git a/science/ghemical/pkg-plist b/science/ghemical/pkg-plist index 2b35e04a38eb..93372583cd4f 100644 --- a/science/ghemical/pkg-plist +++ b/science/ghemical/pkg-plist @@ -1,153 +1,153 @@ bin/ghemical -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/2atoms_unbonded.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/aa_builder_ci.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/aa_builder_menu.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/aa_builder_note.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/aa_builder_w_h.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/aa_builder_wo_h.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/add_hydrogens.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/add_hydrogens_select.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/change_bond_dialog.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/ci_plane.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/clipping1.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/clipping2.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/cyclohexane1.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/cyclohexane2.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/cyclohexane_optimized.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/cyclohexane_unoptimized.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/enlevdiag.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/energy_vs_torsion1.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/energy_vs_torsion2.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/energy_vs_torsion3.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/energy_vs_torsion4.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/esp-plane_mm.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/esp-plane_qm.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/esp-plane_select.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/esp-plane_select_obj.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/formula.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/formula_select.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/geometry_op_dialog.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/geometry_optimization_select.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/labels_menu.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/mainmenu.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/maintools.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/md_dialog.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/modal.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/ribbon.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/notebook.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/optimized_ethane.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/remove_hydrogens.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/sequence_builder.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/setup1.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/setup2.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/setup_select.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/toplevel.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/traj_dialog.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/using_mm_01.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/using_mm_02.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/using_mm_03.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/using_mm_04.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/using_mm_05.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/using_mm_06.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/using_mm_07.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/using_mm_08.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/using_mm_09.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/using_mm_10.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/using_mm_11.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/images/window.png -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/documentation.css -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/MD.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/MD_viewer.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/aa_table.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/add_hydrogens.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/conf_search_tools.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/energy_vs_torsion.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/filetypes.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/formula.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/geometry_optimization.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/import_types.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/index.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/introduction.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/labels.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/measure.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/perspective.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/references.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/ribbon.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/sequence_builder.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/setup_dialog.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/using_mm.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/using_qm.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/using_sf.html -share/ghemical/%%GHEMICAL_VERSION%%/user-docs/visualization.html -share/ghemical/%%GHEMICAL_VERSION%%/examples/transition_state_search/carbocation_rearrangement_hydride_shift/products.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/transition_state_search/carbocation_rearrangement_hydride_shift/reactants.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/transition_state_search/carbocation_rearrangement_hydride_shift/ts.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/transition_state_search/carbocation_rearrangement_methide_shift/products.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/transition_state_search/carbocation_rearrangement_methide_shift/reactants.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/transition_state_search/carbocation_rearrangement_methide_shift/ts.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/transition_state_search/cycloaddition_Diels-Alder/products.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/transition_state_search/cycloaddition_Diels-Alder/reactants.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/transition_state_search/cycloaddition_Diels-Alder/ts.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/transition_state_search/E2-reaction/products.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/transition_state_search/E2-reaction/reactants.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/transition_state_search/E2-reaction/ts.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/transition_state_search/sigmatropic_rearrangement_Cope/products.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/transition_state_search/sigmatropic_rearrangement_Cope/reactants.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/transition_state_search/sigmatropic_rearrangement_Cope/ts.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/transition_state_search/SN2-reaction/products.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/transition_state_search/SN2-reaction/reactants.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/transition_state_search/SN2-reaction/ts.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/transition_state_search/tautomeric_shift_keto_enol/products.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/transition_state_search/tautomeric_shift_keto_enol/reactants.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/transition_state_search/tautomeric_shift_keto_enol/ts.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/2-chlorobutane.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/3-phenylpropanal.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/PeriodicTable.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/acetylsalicylic_acid.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/alpha-pinene.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/bromobenzene.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/camphor.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/cinnamaldehyde.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/cis-2-pentene.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/cyclohexane.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/dna_AGTC.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/naphtalene.gpr -share/ghemical/%%GHEMICAL_VERSION%%/examples/rna_aguc.gpr -share/ghemical/%%GHEMICAL_VERSION%%/glade/gtk_file_export_dialog.glade -share/ghemical/%%GHEMICAL_VERSION%%/glade/gtk_file_import_dialog.glade -share/ghemical/%%GHEMICAL_VERSION%%/glade/gtk_geomopt_dialog.glade -share/ghemical/%%GHEMICAL_VERSION%%/glade/gtk_moldyn_dialog.glade -share/ghemical/%%GHEMICAL_VERSION%%/glade/gtk_progress_dialog.glade -share/ghemical/%%GHEMICAL_VERSION%%/glade/gtk_setup_dialog.glade -share/ghemical/%%GHEMICAL_VERSION%%/glade/gtk_stereo_dialog.glade -share/ghemical/%%GHEMICAL_VERSION%%/glade/gtk_trajview_dialog.glade -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/angle.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/bondtype.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/bond.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/chain.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/clipping.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/dihedral.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/distance.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/draw.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/element.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/erase.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/invert.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/measure.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/molecule.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/orbit_xy.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/orbit_z.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/residue.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/rotate_xy.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/rotate_z.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/select.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/setup.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/transl_xy.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/transl_z.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/zoom.xpm -share/ghemical/%%GHEMICAL_VERSION%%/pixmaps/ghemical.png -%%NLS%%share/locale/de/LC_MESSAGES/ghemical.mo -%%NLS%%share/locale/fi/LC_MESSAGES/ghemical.mo -%%NLS%%share/locale/mk/LC_MESSAGES/ghemical.mo -%%NLS%%share/locale/pt_BR/LC_MESSAGES/ghemical.mo -%%NLS%%share/locale/ru/LC_MESSAGES/ghemical.mo -%%NLS%%share/locale/sq/LC_MESSAGES/ghemical.mo +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/2-chlorobutane.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/3-phenylpropanal.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/PeriodicTable.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/acetylsalicylic_acid.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/alpha-pinene.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/bromobenzene.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/camphor.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/cinnamaldehyde.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/cis-2-pentene.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/cyclohexane.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/dna_AGTC.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/naphtalene.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/rna_aguc.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/transition_state_search/E2-reaction/products.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/transition_state_search/E2-reaction/reactants.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/transition_state_search/E2-reaction/ts.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/transition_state_search/SN2-reaction/products.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/transition_state_search/SN2-reaction/reactants.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/transition_state_search/SN2-reaction/ts.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/transition_state_search/carbocation_rearrangement_hydride_shift/products.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/transition_state_search/carbocation_rearrangement_hydride_shift/reactants.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/transition_state_search/carbocation_rearrangement_hydride_shift/ts.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/transition_state_search/carbocation_rearrangement_methide_shift/products.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/transition_state_search/carbocation_rearrangement_methide_shift/reactants.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/transition_state_search/carbocation_rearrangement_methide_shift/ts.gpr +%%DATADIR%%/%%GHEMICAL_VERSION%%/examples/transition_state_search/cycloaddition_Diels-Alder/products.gpr 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